2-[(4-methylphenyl)methyl]-1H-imidazole-5-carboxylic acid

C12H12N2O2 — CID 62331145

IUPAC2-[(4-methylphenyl)methyl]-1H-imidazole-5-carboxylic acid
SMILESCc1ccc(Cc2ncc(C(=O)O)[nH]2)cc1
InChIInChI=1S/C12H12N2O2/c1-8-2-4-9(5-3-8)6-11-13-7-10(14-11)12(15)16/h2-5,7H,6H2,1H3,(H,13,14)(H,15,16)
InChIKeyYHUMHCKEFWHUTN-UHFFFAOYSA-N
MW216.24 g/mol
LogP2.01
Rot. Bonds3

About 2-[(4-methylphenyl)methyl]-1H-imidazole-5-carboxylic acid

2-[(4-methylphenyl)methyl]-1H-imidazole-5-carboxylic acid (PubChem CID 62331145) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methyl]-1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(4-methylphenyl)methyl]-1H-imidazole-5-carboxylic acid
PubChem CID62331145
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name2-[(4-methylphenyl)methyl]-1H-imidazole-5-carboxylic acid
SMILESCc1ccc(Cc2ncc(C(=O)O)[nH]2)cc1
InChIInChI=1S/C12H12N2O2/c1-8-2-4-9(5-3-8)6-11-13-7-10(14-11)12(15)16/h2-5,7H,6H2,1H3,(H,13,14)(H,15,16)
InChIKeyYHUMHCKEFWHUTN-UHFFFAOYSA-N
XLogP2.01
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-phenyl-1H-imidazole-4-carboxylic acid
CID 2738139
7-Oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid
CID 15818949
Desethyl-etomidate
CID 297427
2-[(E)-2-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-propenyl]-3H-imidazole-4-carboxylic acid
CID 19002087
(2-benzyl-1H-imidazol-4-yl)methanol
CID 13011243
1-((1R)-1-phenylethyl)-1H-imidazole-5-carboxylic acid
CID 759856
2-(Pyridin-4-yl)-1H-imidazole-5-carboxylic acid
CID 12405519
1-Benzyl-2-(1,5-dimethyl-6-oxo-3-pyridinyl)imidazole-4-carboxylic acid
CID 134306300
2-(4-chlorophenyl)-1H-imidazole-5-carboxylic acid
CID 10513265
2-(4-(trifluoromethyl)phenyl)-1H-imidazole-5-carboxylic acid
CID 53416269
2-Phenylimidazole-4-carboxylic acid hydrochloride
CID 54594496
Isopenillic Acid
CID 13751903

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methyl]-1H-imidazole-5-carboxylic acid?
The IUPAC name of 2-[(4-methylphenyl)methyl]-1H-imidazole-5-carboxylic acid (CID 62331145) is 2-[(4-methylphenyl)methyl]-1H-imidazole-5-carboxylic acid.
What is the SMILES notation for 2-[(4-methylphenyl)methyl]-1H-imidazole-5-carboxylic acid?
The canonical SMILES for 2-[(4-methylphenyl)methyl]-1H-imidazole-5-carboxylic acid is Cc1ccc(Cc2ncc(C(=O)O)[nH]2)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methyl]-1H-imidazole-5-carboxylic acid?
The InChIKey is YHUMHCKEFWHUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-8-2-4-9(5-3-8)6-11-13-7-10(14-11)12(15)16/h2-5,7H,6H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-[(4-methylphenyl)methyl]-1H-imidazole-5-carboxylic acid?
2-[(4-methylphenyl)methyl]-1H-imidazole-5-carboxylic acid has a molecular weight of 216.24 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methyl]-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 62331145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).